(1R,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-16-oxo-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl acetate

• ChemBase编号: 304992
• 分子式: C23H29NO8
• 平均质量: 447.47826
• 单一同位素质量: 447.18931689
• SMILES: c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(C[C@@H]([C@@H]([C@]3(O1)OC)OC)OC(=O)C)CC(=O)N4C)OC)OC
• Canonical SMILES: CO[C@H]1[C@@H](OC(=O)C)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)C(=O)C2
• InChI: InChI=1S/C23H29NO8/c1-12(25)31-16-9-21-11-17(26)24(2)22(21)10-15(32-23(22,30-6)20(16)29-5)13-7-8-14(27-3)19(28-4)18(13)21/h7-8,15-16,20H,9-11H2,1-6H3/t15-,16-,20-,21+,22-,23+/m0/s1
• InChIKey: BJCWUMMOTZGSCS-LRYHWLETSA-N

名称和登记号

名称

• IUPAC标准名: (1R,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-16-oxo-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-yl acetate
• IUPAC传统名: (1R,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-16-oxo-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-yl acetate
• 别名: BBP01357

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7047496
• LogD (pH = 7.4): 0.70475
• Log P: 0.70475
• 摩尔折射率: 110.755 cm^3
• 极化性: 44.244373 Å^3
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.5